FMO DATABASE

FMODB ID: 6NG5Z

Calculation Name: 3ZLA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZLA

Chain ID: A

ChEMBL ID:

UniProt ID: P16495

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2853162.952343
FMO2-HF: Nuclear repulsion	2760515.655339
FMO2-HF: Total energy	-92647.297004
FMO2-MP2: Total energy	-92920.361359

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:-1:GLY)

Summations of interaction energy for fragment #1(A:-1:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.124	0.963	-0.013	-1.186	-0.888	0.005

Interaction energy analysis for fragmet #1(A:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.018

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1	MET	0	0.003	-0.008	3.863	-0.145	1.942	-0.013	-1.186	-0.888	0.005
4	A	2	ILE	0	-0.016	-0.008	7.034	-0.083	-0.083	0.000	0.000	0.000	0.000
5	A	3	GLU	-1	-0.939	-0.951	10.678	-0.549	-0.549	0.000	0.000	0.000	0.000
6	A	4	LEU	0	-0.053	-0.037	13.896	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.909	-0.945	17.133	-0.410	-0.410	0.000	0.000	0.000	0.000
8	A	6	PHE	0	-0.047	-0.037	20.448	0.029	0.029	0.000	0.000	0.000	0.000
9	A	7	HIS	0	-0.010	0.000	24.219	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	8	ASP	-1	-0.920	-0.953	27.660	-0.159	-0.159	0.000	0.000	0.000	0.000
11	A	9	VAL	0	-0.026	-0.023	31.357	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	10	ALA	0	-0.021	-0.016	34.162	0.004	0.004	0.000	0.000	0.000	0.000
13	A	11	ALA	0	0.044	0.023	37.919	0.005	0.005	0.000	0.000	0.000	0.000
14	A	12	ASN	0	-0.067	-0.038	39.220	0.005	0.005	0.000	0.000	0.000	0.000
15	A	13	THR	0	0.026	0.028	38.730	0.001	0.001	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.013	-0.009	41.741	0.004	0.004	0.000	0.000	0.000	0.000
17	A	15	SER	0	-0.013	-0.013	44.063	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	16	THR	0	-0.018	-0.009	42.921	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	17	PHE	0	0.056	0.039	44.939	0.002	0.002	0.000	0.000	0.000	0.000
20	A	18	ASP	-1	-0.820	-0.911	46.756	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	19	PRO	0	-0.008	-0.004	50.114	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	20	GLU	-1	-0.808	-0.879	51.247	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	21	VAL	0	0.021	0.005	51.979	0.001	0.001	0.000	0.000	0.000	0.000
24	A	22	ALA	0	0.013	0.013	48.783	0.000	0.000	0.000	0.000	0.000	0.000
25	A	23	TYR	0	-0.055	-0.051	50.688	0.000	0.000	0.000	0.000	0.000	0.000
26	A	24	ALA	0	0.007	0.001	53.147	0.001	0.001	0.000	0.000	0.000	0.000
27	A	25	ASN	0	0.019	0.017	49.153	0.002	0.002	0.000	0.000	0.000	0.000
28	A	26	PHE	0	0.005	-0.003	49.813	0.000	0.000	0.000	0.000	0.000	0.000
29	A	27	LYS	1	0.863	0.912	51.873	0.041	0.041	0.000	0.000	0.000	0.000
30	A	28	ARG	1	0.891	0.952	52.785	0.058	0.058	0.000	0.000	0.000	0.000
31	A	29	VAL	0	0.000	0.012	50.989	0.001	0.001	0.000	0.000	0.000	0.000
32	A	30	HIS	0	0.040	0.009	47.663	0.003	0.003	0.000	0.000	0.000	0.000
33	A	31	THR	0	-0.118	-0.071	53.064	0.002	0.002	0.000	0.000	0.000	0.000
34	A	32	THR	0	0.001	0.002	55.848	0.002	0.002	0.000	0.000	0.000	0.000
35	A	33	GLY	0	0.016	0.020	56.278	0.002	0.002	0.000	0.000	0.000	0.000
36	A	34	LEU	0	-0.050	-0.018	54.017	0.000	0.000	0.000	0.000	0.000	0.000
37	A	35	SER	0	0.032	-0.005	57.043	0.002	0.002	0.000	0.000	0.000	0.000
38	A	36	TYR	0	0.024	-0.041	57.938	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	37	ASP	-1	-0.794	-0.879	58.698	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	38	HIS	0	0.055	0.039	54.081	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	39	ILE	0	0.024	0.017	53.702	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	40	ARG	1	0.858	0.919	54.630	0.024	0.024	0.000	0.000	0.000	0.000
43	A	41	ILE	0	-0.027	-0.010	51.110	0.001	0.001	0.000	0.000	0.000	0.000
44	A	42	PHE	0	-0.027	-0.007	47.152	0.000	0.000	0.000	0.000	0.000	0.000
45	A	43	TYR	0	0.017	-0.013	50.224	0.000	0.000	0.000	0.000	0.000	0.000
46	A	44	ILE	0	-0.043	-0.011	52.072	0.001	0.001	0.000	0.000	0.000	0.000
47	A	45	LYS	1	0.857	0.905	48.394	0.028	0.028	0.000	0.000	0.000	0.000
48	A	46	GLY	0	0.059	0.044	47.297	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	47	ARG	1	0.945	0.968	45.575	0.018	0.018	0.000	0.000	0.000	0.000
50	A	48	GLU	-1	-0.791	-0.875	44.001	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	49	ILE	0	0.011	0.030	42.677	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	50	LYS	1	0.976	0.982	40.794	0.041	0.041	0.000	0.000	0.000	0.000
53	A	51	THR	0	-0.005	-0.013	39.169	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	52	SER	0	-0.049	-0.049	37.938	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	53	LEU	0	0.033	0.025	37.611	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	54	ALA	0	0.006	-0.006	35.288	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.914	0.954	33.378	0.037	0.037	0.000	0.000	0.000	0.000
58	A	56	ARG	1	0.881	0.958	32.445	0.061	0.061	0.000	0.000	0.000	0.000
59	A	57	SER	0	0.025	0.004	27.944	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	58	GLU	-1	-0.825	-0.908	29.992	-0.101	-0.101	0.000	0.000	0.000	0.000
61	A	59	TRP	0	0.081	0.030	31.495	0.010	0.010	0.000	0.000	0.000	0.000
62	A	60	GLU	-1	-0.860	-0.913	33.199	-0.097	-0.097	0.000	0.000	0.000	0.000
63	A	61	VAL	0	-0.007	-0.003	36.375	0.001	0.001	0.000	0.000	0.000	0.000
64	A	62	THR	0	-0.016	-0.005	38.755	0.002	0.002	0.000	0.000	0.000	0.000
65	A	63	LEU	0	-0.004	0.001	42.390	0.003	0.003	0.000	0.000	0.000	0.000
66	A	64	ASN	0	0.024	-0.010	44.749	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	65	LEU	0	-0.030	0.004	47.719	0.003	0.003	0.000	0.000	0.000	0.000
68	A	66	GLY	0	0.011	-0.009	50.538	0.002	0.002	0.000	0.000	0.000	0.000
69	A	67	GLY	0	-0.023	-0.017	52.684	0.000	0.000	0.000	0.000	0.000	0.000
70	A	68	TRP	0	0.051	0.041	50.732	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	69	LYS	1	0.910	0.950	45.776	0.057	0.057	0.000	0.000	0.000	0.000
72	A	70	ILE	0	0.015	0.007	46.431	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	71	THR	0	0.000	0.009	40.788	0.002	0.002	0.000	0.000	0.000	0.000
74	A	72	VAL	0	-0.078	-0.034	41.117	0.002	0.002	0.000	0.000	0.000	0.000
75	A	73	TYR	0	0.007	-0.004	36.758	0.000	0.000	0.000	0.000	0.000	0.000
76	A	74	ASN	0	-0.068	-0.037	34.318	0.010	0.010	0.000	0.000	0.000	0.000
77	A	75	THR	0	0.012	-0.019	34.516	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	76	ASN	0	-0.128	-0.058	35.737	0.001	0.001	0.000	0.000	0.000	0.000
79	A	77	PHE	0	0.015	0.022	27.468	0.005	0.005	0.000	0.000	0.000	0.000
80	A	78	PRO	0	-0.041	-0.037	29.379	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	79	GLY	0	0.016	0.005	27.381	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	80	ASN	0	-0.014	0.010	28.122	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	81	ARG	1	0.899	0.954	30.809	0.083	0.083	0.000	0.000	0.000	0.000
84	A	82	ASN	0	-0.021	-0.023	31.146	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	83	ASN	0	0.035	0.040	30.349	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	84	PRO	0	0.003	-0.009	32.355	0.009	0.009	0.000	0.000	0.000	0.000
87	A	85	VAL	0	-0.020	-0.011	35.570	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	86	PRO	0	0.057	0.044	38.232	0.002	0.002	0.000	0.000	0.000	0.000
89	A	87	ASP	-1	-0.839	-0.925	41.146	-0.078	-0.078	0.000	0.000	0.000	0.000
90	A	88	ASP	-1	-0.946	-0.979	44.361	-0.079	-0.079	0.000	0.000	0.000	0.000
91	A	89	GLY	0	0.016	0.020	42.360	0.002	0.002	0.000	0.000	0.000	0.000
92	A	90	LEU	0	-0.032	-0.013	43.417	0.003	0.003	0.000	0.000	0.000	0.000
93	A	91	THR	0	0.089	0.035	40.221	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	92	LEU	0	0.027	0.004	42.108	0.004	0.004	0.000	0.000	0.000	0.000
95	A	93	HIS	0	-0.043	-0.031	43.698	0.003	0.003	0.000	0.000	0.000	0.000
96	A	94	ARG	1	0.847	0.915	42.998	0.078	0.078	0.000	0.000	0.000	0.000
97	A	95	LEU	0	0.024	0.024	46.534	0.002	0.002	0.000	0.000	0.000	0.000
98	A	96	SER	0	-0.015	-0.029	48.030	0.003	0.003	0.000	0.000	0.000	0.000
99	A	97	GLY	0	0.052	0.026	49.734	0.003	0.003	0.000	0.000	0.000	0.000
100	A	98	PHE	0	-0.015	-0.015	48.704	0.002	0.002	0.000	0.000	0.000	0.000
101	A	99	LEU	0	-0.003	-0.002	51.333	0.002	0.002	0.000	0.000	0.000	0.000
102	A	100	ALA	0	0.018	0.022	54.057	0.002	0.002	0.000	0.000	0.000	0.000
103	A	101	ARG	1	0.756	0.853	55.551	0.043	0.043	0.000	0.000	0.000	0.000
104	A	102	TYR	0	0.009	0.006	56.716	0.002	0.002	0.000	0.000	0.000	0.000
105	A	103	LEU	0	-0.022	-0.017	57.761	0.002	0.002	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.006	0.006	60.047	0.001	0.001	0.000	0.000	0.000	0.000
107	A	105	GLU	-1	-0.746	-0.837	60.528	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	106	LYS	1	0.871	0.921	61.696	0.034	0.034	0.000	0.000	0.000	0.000
109	A	107	MET	0	-0.019	-0.009	64.108	0.001	0.001	0.000	0.000	0.000	0.000
110	A	108	LEU	0	-0.003	0.013	65.988	0.001	0.001	0.000	0.000	0.000	0.000
111	A	109	LYS	1	0.883	0.947	65.947	0.030	0.030	0.000	0.000	0.000	0.000
112	A	110	VAL	0	-0.057	-0.009	66.918	0.000	0.000	0.000	0.000	0.000	0.000
113	A	111	SER	0	0.073	0.029	69.979	0.001	0.001	0.000	0.000	0.000	0.000
114	A	112	GLU	-1	-0.771	-0.881	71.775	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	113	PRO	0	0.027	0.004	72.448	0.000	0.000	0.000	0.000	0.000	0.000
116	A	114	GLU	-1	-0.828	-0.893	66.786	-0.028	-0.028	0.000	0.000	0.000	0.000
117	A	115	LYS	1	0.854	0.908	67.876	0.022	0.022	0.000	0.000	0.000	0.000
118	A	116	LEU	0	0.012	0.015	67.835	0.000	0.000	0.000	0.000	0.000	0.000
119	A	117	ILE	0	0.002	0.027	65.498	0.000	0.000	0.000	0.000	0.000	0.000
120	A	118	ILE	0	-0.028	-0.018	62.483	0.000	0.000	0.000	0.000	0.000	0.000
121	A	119	LYS	1	0.834	0.895	63.512	0.022	0.022	0.000	0.000	0.000	0.000
122	A	120	SER	0	-0.041	-0.014	65.728	0.001	0.001	0.000	0.000	0.000	0.000
123	A	121	LYS	1	0.799	0.893	61.548	0.025	0.025	0.000	0.000	0.000	0.000
124	A	122	ILE	0	-0.006	0.002	57.887	0.000	0.000	0.000	0.000	0.000	0.000
125	A	123	ILE	0	0.031	0.024	57.915	0.001	0.001	0.000	0.000	0.000	0.000
126	A	124	ASN	0	0.040	0.001	55.351	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	125	PRO	0	-0.025	-0.017	52.869	0.001	0.001	0.000	0.000	0.000	0.000
128	A	126	LEU	0	-0.018	-0.001	50.283	0.001	0.001	0.000	0.000	0.000	0.000
129	A	127	ALA	0	0.028	0.036	54.381	0.001	0.001	0.000	0.000	0.000	0.000
130	A	128	GLU	-1	-0.747	-0.855	58.106	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	129	LYS	1	0.719	0.871	53.840	0.016	0.016	0.000	0.000	0.000	0.000
132	A	130	ASN	0	-0.041	-0.043	54.662	0.002	0.002	0.000	0.000	0.000	0.000
133	A	131	GLY	0	-0.006	-0.006	58.617	0.001	0.001	0.000	0.000	0.000	0.000
134	A	132	ILE	0	-0.003	0.034	60.977	0.000	0.000	0.000	0.000	0.000	0.000
135	A	133	THR	0	-0.001	-0.034	61.666	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	134	TRP	0	0.013	-0.038	61.481	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	135	ASN	0	-0.041	-0.017	65.480	0.000	0.000	0.000	0.000	0.000	0.000
138	A	136	ASP	-1	-0.804	-0.884	65.336	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	137	GLY	0	0.047	0.037	67.193	0.000	0.000	0.000	0.000	0.000	0.000
140	A	138	GLU	-1	-0.821	-0.918	64.312	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	139	GLU	-1	-0.834	-0.903	62.691	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	140	VAL	0	0.039	0.037	61.444	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	141	TYR	0	-0.049	-0.045	60.294	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	142	LEU	0	-0.013	-0.009	58.437	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	143	SER	0	-0.013	-0.032	56.851	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	144	PHE	0	0.011	0.016	55.652	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	145	PHE	0	-0.067	-0.010	52.808	0.000	0.000	0.000	0.000	0.000	0.000
148	A	146	PRO	0	-0.014	0.000	47.980	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	147	GLY	0	0.044	0.017	49.569	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	148	SER	0	-0.026	-0.025	50.242	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	149	GLU	-1	-0.724	-0.853	49.237	-0.047	-0.047	0.000	0.000	0.000	0.000
152	A	150	MET	0	-0.082	-0.025	49.065	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	151	PHE	0	0.027	0.010	52.167	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	152	LEU	0	0.002	0.007	54.769	0.002	0.002	0.000	0.000	0.000	0.000
155	A	153	GLY	0	0.016	0.000	57.650	0.002	0.002	0.000	0.000	0.000	0.000
156	A	154	THR	0	0.013	0.003	59.382	0.001	0.001	0.000	0.000	0.000	0.000
157	A	155	PHE	0	-0.035	-0.017	56.222	0.001	0.001	0.000	0.000	0.000	0.000
158	A	156	ARG	1	0.874	0.915	60.583	0.027	0.027	0.000	0.000	0.000	0.000
159	A	157	PHE	0	0.049	0.013	58.862	0.001	0.001	0.000	0.000	0.000	0.000
160	A	158	TYR	0	0.039	0.025	59.477	0.000	0.000	0.000	0.000	0.000	0.000
161	A	159	PRO	0	-0.014	-0.002	54.737	0.001	0.001	0.000	0.000	0.000	0.000
162	A	160	LEU	0	-0.016	-0.004	54.918	0.000	0.000	0.000	0.000	0.000	0.000
163	A	161	ALA	0	0.007	0.019	56.474	0.001	0.001	0.000	0.000	0.000	0.000
164	A	162	ILE	0	0.007	0.005	55.539	0.001	0.001	0.000	0.000	0.000	0.000
165	A	163	GLY	0	0.013	-0.005	53.965	0.001	0.001	0.000	0.000	0.000	0.000
166	A	164	ILE	0	0.014	-0.005	54.623	0.001	0.001	0.000	0.000	0.000	0.000
167	A	165	TYR	0	-0.019	-0.011	56.863	0.002	0.002	0.000	0.000	0.000	0.000
168	A	166	LYS	1	0.821	0.900	53.142	0.023	0.023	0.000	0.000	0.000	0.000
169	A	167	VAL	0	-0.031	-0.018	51.548	0.001	0.001	0.000	0.000	0.000	0.000
170	A	168	GLN	0	-0.028	-0.005	54.102	0.002	0.002	0.000	0.000	0.000	0.000
171	A	169	ARG	1	0.804	0.904	57.085	0.017	0.017	0.000	0.000	0.000	0.000
172	A	170	LYS	1	0.932	0.961	53.589	0.011	0.011	0.000	0.000	0.000	0.000
173	A	171	GLU	-1	-0.807	-0.874	52.660	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	172	MET	0	-0.047	-0.019	49.562	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	173	GLU	-1	-0.765	-0.859	43.910	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	174	PRO	0	0.053	0.002	48.235	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	175	LYS	1	0.913	0.960	40.798	0.035	0.035	0.000	0.000	0.000	0.000
178	A	176	TYR	0	-0.076	-0.055	43.217	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	177	LEU	0	-0.005	0.005	47.161	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.858	-0.914	43.348	-0.052	-0.052	0.000	0.000	0.000	0.000
181	A	179	LYS	1	0.818	0.910	45.495	0.052	0.052	0.000	0.000	0.000	0.000
182	A	180	THR	0	0.042	0.010	47.315	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	181	MET	0	-0.006	-0.002	50.241	0.000	0.000	0.000	0.000	0.000	0.000
184	A	182	ARG	1	0.861	0.923	42.717	0.057	0.057	0.000	0.000	0.000	0.000
185	A	183	GLN	0	-0.021	-0.012	47.962	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	184	ARG	1	0.857	0.908	50.108	0.057	0.057	0.000	0.000	0.000	0.000
187	A	185	TYR	0	0.005	0.007	55.332	0.001	0.001	0.000	0.000	0.000	0.000
188	A	186	MET	0	0.030	0.011	58.971	0.000	0.000	0.000	0.000	0.000	0.000
189	A	187	GLY	0	-0.009	-0.008	58.538	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	188	LEU	0	-0.042	0.002	58.425	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	189	GLU	-1	-0.727	-0.857	52.880	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	190	ALA	0	0.048	0.022	52.735	0.002	0.002	0.000	0.000	0.000	0.000
193	A	191	ALA	0	0.019	0.027	54.821	0.002	0.002	0.000	0.000	0.000	0.000
194	A	192	THR	0	-0.019	-0.017	56.489	0.002	0.002	0.000	0.000	0.000	0.000
195	A	193	TRP	0	-0.027	-0.026	54.682	0.003	0.003	0.000	0.000	0.000	0.000
196	A	194	THR	0	-0.050	-0.039	56.919	0.002	0.002	0.000	0.000	0.000	0.000
197	A	195	VAL	0	0.027	0.009	59.301	0.001	0.001	0.000	0.000	0.000	0.000
198	A	196	SER	0	-0.029	0.004	62.804	0.001	0.001	0.000	0.000	0.000	0.000
199	A	197	LYS	1	0.823	0.876	62.774	0.029	0.029	0.000	0.000	0.000	0.000
200	A	198	LEU	0	0.024	0.037	62.434	0.000	0.000	0.000	0.000	0.000	0.000
201	A	199	THR	0	0.042	-0.007	64.070	0.001	0.001	0.000	0.000	0.000	0.000
202	A	200	GLU	-1	-0.773	-0.854	65.092	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	201	VAL	0	0.010	0.020	60.329	0.000	0.000	0.000	0.000	0.000	0.000
204	A	202	GLN	0	-0.021	-0.008	63.226	0.001	0.001	0.000	0.000	0.000	0.000
205	A	203	SER	0	-0.054	-0.015	65.821	0.001	0.001	0.000	0.000	0.000	0.000
206	A	204	ALA	0	0.049	0.017	62.832	0.001	0.001	0.000	0.000	0.000	0.000
207	A	205	LEU	0	-0.017	-0.022	61.634	0.000	0.000	0.000	0.000	0.000	0.000
208	A	206	THR	0	-0.009	-0.019	63.742	0.001	0.001	0.000	0.000	0.000	0.000
209	A	207	VAL	0	0.011	0.020	66.223	0.001	0.001	0.000	0.000	0.000	0.000
210	A	208	VAL	0	0.000	-0.008	61.167	0.001	0.001	0.000	0.000	0.000	0.000
211	A	209	SER	0	-0.071	-0.044	64.187	0.001	0.001	0.000	0.000	0.000	0.000
212	A	210	SER	0	-0.022	-0.016	65.120	0.001	0.001	0.000	0.000	0.000	0.000
213	A	211	LEU	0	-0.018	-0.001	64.001	0.001	0.001	0.000	0.000	0.000	0.000
214	A	212	GLY	0	-0.002	0.017	66.159	0.000	0.000	0.000	0.000	0.000	0.000
215	A	213	TRP	0	-0.014	-0.022	57.399	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	LYS	1	0.867	0.957	61.036	0.013	0.013	0.000	0.000	0.000	0.000
217	A	215	LYS	1	0.969	0.989	55.246	0.010	0.010	0.000	0.000	0.000	0.000
218	A	216	THR	0	0.015	-0.005	57.673	0.000	0.000	0.000	0.000	0.000	0.000
219	A	217	ASN	0	0.057	0.011	56.453	0.000	0.000	0.000	0.000	0.000	0.000
220	A	218	VAL	0	0.005	0.019	60.102	0.000	0.000	0.000	0.000	0.000	0.000
221	A	219	SER	0	0.061	0.023	63.259	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	220	ALA	0	0.068	0.026	66.874	0.000	0.000	0.000	0.000	0.000	0.000
223	A	221	ALA	0	0.068	0.027	69.344	0.000	0.000	0.000	0.000	0.000	0.000
224	A	222	ALA	0	0.001	-0.002	66.506	0.001	0.001	0.000	0.000	0.000	0.000
225	A	223	ARG	1	0.851	0.919	62.851	0.008	0.008	0.000	0.000	0.000	0.000
226	A	224	ASP	-1	-0.793	-0.888	67.653	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	225	PHE	0	0.018	0.006	69.310	0.000	0.000	0.000	0.000	0.000	0.000
228	A	226	LEU	0	0.012	-0.004	64.259	0.001	0.001	0.000	0.000	0.000	0.000
229	A	227	ALA	0	0.004	0.007	67.605	0.001	0.001	0.000	0.000	0.000	0.000
230	A	228	LYS	1	0.830	0.908	68.540	0.004	0.004	0.000	0.000	0.000	0.000
231	A	229	PHE	0	-0.022	0.003	68.194	0.001	0.001	0.000	0.000	0.000	0.000
232	A	230	GLY	0	-0.001	0.017	67.080	0.001	0.001	0.000	0.000	0.000	0.000
233	A	231	ILE	0	-0.070	-0.032	62.942	0.000	0.000	0.000	0.000	0.000	0.000
234	A	232	ASN	0	0.010	0.008	60.428	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:GLY)